zelatriazin (TAK-041)   Click here for help

GtoPdb Ligand ID: 11685

Synonyms: compound 56 [PMID: 34260228] | NBI-1065846 | NBI1065846 | TAK-041 | TAK041
Compound class: Synthetic organic
Comment: TAK-041 (NBI-1065846) is a clinical stage, orally active GPR139 agonist [1]. Its chemical structure has been matched to the INN zelatriazin.
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 86.11
Molecular weight 392.11
XLogP 3.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES O=C(Cn1nnc2c(c1=O)cccc2)N[C@H](c1ccc(cc1)OC(F)(F)F)C
Isomeric SMILES O=c1c2c(nnn1CC(=O)N[C@@H](C)c1ccc(cc1)OC(F)(F)F)cccc2
InChI InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)/t11-/m0/s1
InChI Key JZGLECLGVQRPPI-NSHDSACASA-N
No information available.
Summary of Clinical Use Click here for help
TAK-041 is being evaluated as a novel drug to ameliorate the negative symptoms/cognitive impairment of schizophrenia or anhedonia in major depressive disorder (MDD).
Clinical Trials
Clinical Trial ID Title Type Source Comment References
NCT02748694 Phase 1 TAK-041 First-in-Human Safety, Tolerability, and Pharmacokinetics Study Phase 1 Interventional Neurocrine Biosciences
NCT03319953 A Randomized, Double-Blind, Placebo Controlled, Two-Period Cross-Over, Proof of Activity Study to Evaluate the Effects of TAK-041 on Motivational Anhedonia as Add-On to Antipsychotics in Participants With Stable Schizophrenia Phase 2 Interventional Neurocrine Biosciences
NCT02959892 A Single-Dose Positron Emission Tomography (PET) Study to Determine the Effect of TAK-041 on Amphetamine-Induced Dopamine Release in the Central Nervous System (CNS) Phase 1 Interventional Neurocrine Biosciences
NCT05165394 Study to Evaluate the Efficacy and Safety of Once-Weekly Oral NBI-1065846 in the Treatment of Anhedonia in MDD Phase 2 Interventional Neurocrine Biosciences